[(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate

C10H14O3 — CID 155071152

IUPAC[(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate
SMILESCC(=O)OC[C@@H](O)C1=CCCC=C1
InChIInChI=1S/C10H14O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h3,5-6,10,12H,2,4,7H2,1H3/t10-/m1/s1
InChIKeyPDQQKLSFBWDJHJ-SNVBAGLBSA-N
MW182.22 g/mol
LogP1.19
Rot. Bonds3

About [(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate

[(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate (PubChem CID 155071152) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate
PubChem CID155071152
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate
SMILESCC(=O)OC[C@@H](O)C1=CCCC=C1
InChIInChI=1S/C10H14O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h3,5-6,10,12H,2,4,7H2,1H3/t10-/m1/s1
InChIKeyPDQQKLSFBWDJHJ-SNVBAGLBSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate?
The IUPAC name of [(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate (CID 155071152) is [(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate.
What is the SMILES notation for [(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate?
The canonical SMILES for [(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate is CC(=O)OC[C@@H](O)C1=CCCC=C1.
What is the InChIKey of [(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate?
The InChIKey is PDQQKLSFBWDJHJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h3,5-6,10,12H,2,4,7H2,1H3/t10-/m1/s1.
What are the key properties of [(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate?
[(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate has a molecular weight of 182.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate is sourced from PubChem (CID 155071152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).